# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:35:37 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: (3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 SSV  SSV  (3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2-one  ligand  34  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SSV
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 SSV  CAB   C  CH3   0  -0.779   8.1162  -0.6163  -0.0944
 SSV  CAP   C  C     0   0.354   6.8886   0.2520  -0.1117
 SSV  OAC   O  O     0  -0.426   6.9576   1.4607  -0.2524
 SSV  CAO   C  C1    0  -0.389   5.6109  -0.4586   0.0268
 SSV  CAN   C  C1    0  -0.174   4.4197   0.1706  -0.0075
 SSV  CAM   C  C1    0  -0.262   3.1574  -0.4996   0.1028
 SSV  CAL   C  C1    0  -0.227   1.9758   0.1561   0.0493
 SSV  CAK   C  C1    0  -0.262   0.6991  -0.4875   0.1338
 SSV  CAJ   C  C1    0  -0.235  -0.4728   0.1835   0.0585
 SSV  CAI   C  C1    0  -0.260  -1.7594  -0.4439   0.1237
 SSV  CAH   C  C1    0  -0.240  -2.9226   0.2380   0.0280
 SSV  CAG   C  C1    0  -0.259  -4.2190  -0.3763   0.0763
 SSV  CAF   C  C1    0  -0.244  -5.3722   0.3137  -0.0401
 SSV  CAE   C  C1    0  -0.235  -6.6822  -0.2901   0.0002
 SSV  CAD   C  C1    0  -0.224  -7.8207   0.4029  -0.1387
 SSV  CAA   C  CH3   0  -0.711  -9.1861  -0.1897  -0.1100
 SSV  HAB1  H  HCH3  0   0.259   8.0901  -1.3103   0.7468
 SSV  HAB2  H  HCH3  0   0.267   8.1410  -1.2255  -1.0016
 SSV  HAB3  H  HCH3  0   0.257   9.0265  -0.0226  -0.0478
 SSV  HAO   H  H     0   0.260   5.6502  -1.5359   0.1487
 SSV  HAN   H  H     0   0.266   4.3967   1.2501  -0.1304
 SSV  HAM   H  H     0   0.258   3.1653  -1.5790   0.2225
 SSV  HAL   H  H     0   0.263   1.9804   1.2365  -0.0719
 SSV  HAK   H  H     0   0.256   0.6872  -1.5674   0.2530
 SSV  HAJ   H  H     0   0.258  -0.4521   1.2635  -0.0646
 SSV  HAI   H  H     0   0.253  -1.7856  -1.5232   0.2476
 SSV  HAH   H  H     0   0.255  -2.8889   1.3175  -0.0970
 SSV  HAG   H  H     0   0.251  -4.2568  -1.4544   0.2097
 SSV  HAF   H  H     0   0.252  -5.3286   1.3919  -0.1735
 SSV  HAE   H  H     0   0.244  -6.7285  -1.3662   0.1492
 SSV  HAD   H  H     0   0.246  -7.7601   1.4777  -0.2889
 SSV  HAA1  H  HCH3  0   0.240  -9.1621  -1.2567   0.1097
 SSV  HAA2  H  HCH3  0   0.243  -9.8110   0.3012   0.6394
 SSV  HAA3  H  HCH3  0   0.244  -9.6917  -0.0512  -1.0689

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 SSV  CAB  CAP   single  1.504  0.020  1.504
 SSV  CAP  OAC   double  1.219  0.020  1.219
 SSV  CAP  CAO   single  1.469  0.020  1.469
 SSV  CAO  CAN   double  1.348  0.020  1.348
 SSV  CAN  CAM   single  1.433  0.020  1.433
 SSV  CAM  CAL   double  1.352  0.020  1.352
 SSV  CAL  CAK   single  1.432  0.020  1.432
 SSV  CAK  CAJ   double  1.353  0.020  1.353
 SSV  CAJ  CAI   single  1.433  0.020  1.433
 SSV  CAI  CAH   double  1.352  0.020  1.352
 SSV  CAH  CAG   single  1.435  0.020  1.435
 SSV  CAG  CAF   double  1.349  0.020  1.349
 SSV  CAF  CAE   single  1.443  0.020  1.443
 SSV  CAE  CAD   double  1.340  0.020  1.340
 SSV  CAD  CAA   single  1.489  0.020  1.489
 SSV  CAB  HAB1  single  0.970  0.020  1.090
 SSV  CAB  HAB2  single  0.970  0.020  1.090
 SSV  CAB  HAB3  single  0.970  0.020  1.090
 SSV  CAO  HAO   single  0.930  0.020  1.080
 SSV  CAN  HAN   single  0.930  0.020  1.080
 SSV  CAM  HAM   single  0.930  0.020  1.080
 SSV  CAL  HAL   single  0.930  0.020  1.080
 SSV  CAK  HAK   single  0.930  0.020  1.080
 SSV  CAJ  HAJ   single  0.930  0.020  1.080
 SSV  CAI  HAI   single  0.930  0.020  1.080
 SSV  CAH  HAH   single  0.930  0.020  1.080
 SSV  CAG  HAG   single  0.930  0.020  1.080
 SSV  CAF  HAF   single  0.930  0.020  1.080
 SSV  CAE  HAE   single  0.930  0.020  1.080
 SSV  CAD  HAD   single  0.930  0.020  1.080
 SSV  CAA  HAA1  single  0.970  0.020  1.090
 SSV  CAA  HAA2  single  0.970  0.020  1.090
 SSV  CAA  HAA3  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 SSV  HAB3  CAB  HAB2  108.71  3.000
 SSV  HAB3  CAB  HAB1  109.52  3.000
 SSV  HAB2  CAB  HAB1  106.62  3.000
 SSV  HAB3  CAB  CAP   111.62  3.000
 SSV  HAB2  CAB  CAP   109.32  3.000
 SSV  HAB1  CAB  CAP   110.90  3.000
 SSV  CAO   CAP  OAC   122.69  3.000
 SSV  CAO   CAP  CAB   115.45  3.000
 SSV  OAC   CAP  CAB   121.85  3.000
 SSV  HAO   CAO  CAN   119.91  3.000
 SSV  HAO   CAO  CAP   117.36  3.000
 SSV  CAN   CAO  CAP   122.73  3.000
 SSV  HAN   CAN  CAM   117.03  3.000
 SSV  HAN   CAN  CAO   119.04  3.000
 SSV  CAM   CAN  CAO   123.93  3.000
 SSV  HAM   CAM  CAL   119.51  3.000
 SSV  HAM   CAM  CAN   117.82  3.000
 SSV  CAL   CAM  CAN   122.66  3.000
 SSV  HAL   CAL  CAK   117.19  3.000
 SSV  HAL   CAL  CAM   118.85  3.000
 SSV  CAK   CAL  CAM   123.96  3.000
 SSV  HAK   CAK  CAJ   119.32  3.000
 SSV  HAK   CAK  CAL   117.57  3.000
 SSV  CAJ   CAK  CAL   123.10  3.000
 SSV  HAJ   CAJ  CAI   117.21  3.000
 SSV  HAJ   CAJ  CAK   118.86  3.000
 SSV  CAI   CAJ  CAK   123.93  3.000
 SSV  HAI   CAI  CAH   119.24  3.000
 SSV  HAI   CAI  CAJ   117.50  3.000
 SSV  CAH   CAI  CAJ   123.27  3.000
 SSV  HAH   CAH  CAG   117.17  3.000
 SSV  HAH   CAH  CAI   118.84  3.000
 SSV  CAG   CAH  CAI   123.98  3.000
 SSV  HAG   CAG  CAF   119.22  3.000
 SSV  HAG   CAG  CAH   117.39  3.000
 SSV  CAF   CAG  CAH   123.39  3.000
 SSV  HAF   CAF  CAE   117.05  3.000
 SSV  HAF   CAF  CAG   118.91  3.000
 SSV  CAE   CAF  CAG   124.04  3.000
 SSV  HAE   CAE  CAD   119.33  3.000
 SSV  HAE   CAE  CAF   117.16  3.000
 SSV  CAD   CAE  CAF   123.51  3.000
 SSV  HAD   CAD  CAA   116.57  3.000
 SSV  HAD   CAD  CAE   118.58  3.000
 SSV  CAA   CAD  CAE   124.85  3.000
 SSV  HAA3  CAA  HAA2  106.28  3.000
 SSV  HAA3  CAA  HAA1  108.13  3.000
 SSV  HAA2  CAA  HAA1  108.32  3.000
 SSV  HAA3  CAA  CAD   110.91  3.000
 SSV  HAA2  CAA  CAD   111.04  3.000
 SSV  HAA1  CAA  CAD   111.93  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 SSV  Var_01  CAM   CAN  CAO  CAP   178.93   0.0  2
 SSV  Var_02  CAK   CAL  CAM  CAN   178.90   0.0  2
 SSV  Var_03  CAI   CAJ  CAK  CAL   179.17   0.0  2
 SSV  Var_04  CAG   CAH  CAI  CAJ   179.27   0.0  2
 SSV  Var_05  CAE   CAF  CAG  CAH   179.70   0.0  2
 SSV  Var_06  CAA   CAD  CAE  CAF   179.63   0.0  2
 SSV  Var_07  CAN   CAO  CAP  CAB  -178.08  30.0  2
 SSV  Var_08  CAL   CAM  CAN  CAO  -179.20  30.0  2
 SSV  Var_09  CAJ   CAK  CAL  CAM  -178.99  30.0  2
 SSV  Var_10  CAH   CAI  CAJ  CAK  -179.03  30.0  2
 SSV  Var_11  CAF   CAG  CAH  CAI  -178.99  30.0  2
 SSV  Var_12  CAD   CAE  CAF  CAG  -178.86  30.0  2
 SSV  Var_13  HAB1  CAB  CAP  OAC   132.20  30.0  3
 SSV  Var_14  HAA1  CAA  CAD  CAE     4.07  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SSV  plan-1  CAB  0.020
 SSV  plan-1  CAP  0.020
 SSV  plan-1  OAC  0.020
 SSV  plan-1  CAO  0.020
 SSV  plan-2  CAP  0.020
 SSV  plan-2  CAO  0.020
 SSV  plan-2  CAN  0.020
 SSV  plan-2  CAM  0.020
 SSV  plan-2  HAO  0.020
 SSV  plan-2  HAN  0.020
 SSV  plan-3  CAN  0.020
 SSV  plan-3  CAM  0.020
 SSV  plan-3  CAL  0.020
 SSV  plan-3  CAK  0.020
 SSV  plan-3  HAM  0.020
 SSV  plan-3  HAL  0.020
 SSV  plan-4  CAL  0.020
 SSV  plan-4  CAK  0.020
 SSV  plan-4  CAJ  0.020
 SSV  plan-4  CAI  0.020
 SSV  plan-4  HAK  0.020
 SSV  plan-4  HAJ  0.020
 SSV  plan-5  CAJ  0.020
 SSV  plan-5  CAI  0.020
 SSV  plan-5  CAH  0.020
 SSV  plan-5  CAG  0.020
 SSV  plan-5  HAI  0.020
 SSV  plan-5  HAH  0.020
 SSV  plan-6  CAH  0.020
 SSV  plan-6  CAG  0.020
 SSV  plan-6  CAF  0.020
 SSV  plan-6  CAE  0.020
 SSV  plan-6  HAG  0.020
 SSV  plan-6  HAF  0.020
 SSV  plan-7  CAF  0.020
 SSV  plan-7  CAE  0.020
 SSV  plan-7  CAD  0.020
 SSV  plan-7  CAA  0.020
 SSV  plan-7  HAE  0.020
 SSV  plan-7  HAD  0.020

